N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide

C32H34N6O3 — CID 66603602

IUPACN-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIInChI=1S/C32H34N6O3/c39-31(35-25-9-10-25)23-5-1-21(2-6-23)27-17-28(33-18-20-13-15-41-16-14-20)30-34-19-29(38(30)37-27)22-3-7-24(8-4-22)32(40)36-26-11-12-26/h1-8,17,19-20,25-26,33H,9-16,18H2,(H,35,39)(H,36,40)
InChIKeyNGJOBBDZJDUEQA-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.69
Rot. Bonds9

About N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide

N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 66603602) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID66603602
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC NameN-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIInChI=1S/C32H34N6O3/c39-31(35-25-9-10-25)23-5-1-21(2-6-23)27-17-28(33-18-20-13-15-41-16-14-20)30-34-19-29(38(30)37-27)22-3-7-24(8-4-22)32(40)36-26-11-12-26/h1-8,17,19-20,25-26,33H,9-16,18H2,(H,35,39)(H,36,40)
InChIKeyNGJOBBDZJDUEQA-UHFFFAOYSA-N
XLogP4.69
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide (CID 66603602) is N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is NGJOBBDZJDUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c39-31(35-25-9-10-25)23-5-1-21(2-6-23)27-17-28(33-18-20-13-15-41-16-14-20)30-34-19-29(38(30)37-27)22-3-7-24(8-4-22)32(40)36-26-11-12-26/h1-8,17,19-20,25-26,33H,9-16,18H2,(H,35,39)(H,36,40).
What are the key properties of N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide?
N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 550.66 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 66603602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).